pyiron.dft.master.murnaghan_dft module

class pyiron.dft.master.murnaghan_dft.MurnaghanDFT(project, job_name='murnaghan')[source]

Bases: pyiron.atomistics.master.murnaghan.Murnaghan

get_encut()[source]
get_structure(iteration_step=-1)[source]

Returns: Structure with equilibrium volume

set_encut(encut)[source]
Parameters:encut

Returns:

set_kpoints(mesh=None, scheme='MP', center_shift=None, symmetry_reduction=True, manual_kpoints=None, weights=None, reciprocal=True)[source]
Parameters:
  • mesh
  • scheme
  • center_shift
  • symmetry_reduction
  • manual_kpoints
  • weights
  • reciprocal

Returns: